GENERAL INFO

Title: 000025597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 4 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -875.687591685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6709 -0.7251 -1.3305 3.9713

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2740 -122.9075 -112.0353 -15.2885 -2.6724 2.6019

JOB |

Energies

Energy Value Units
SCF Done: -875.687563103 Eh
Zero-point correction 0.322798 Eh
Thermal correction to Energy 0.343252 Eh
Thermal correction to Enthalpy 0.344196 Eh
Thermal correction to Gibbs Free Energy 0.267421 Eh
Sum of electronic and zero-point Energies -875.364765 Eh
Sum of electronic and thermal Energies -875.344312 Eh
Sum of electronic and thermal Enthalpies -875.343367 Eh
Sum of electronic and thermal Free Energies -875.420142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7198 -1.3351 -0.3937 3.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0051 -113.7802 -120.4186 -13.2268 9.2905 4.6815

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